2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine

C38H40N4 — CID 59440800

IUPAC2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine
SMILESCc1cc(CCc2ccc3ccc(CCc4cc(C)cc(-n5c(C)ccc5C)n4)cc3c2)nc(-n2c(C)ccc2C)c1
InChIInChI=1S/C38H40N4/c1-25-19-35(39-37(21-25)41-27(3)7-8-28(41)4)17-13-31-11-15-33-16-12-32(24-34(33)23-31)14-18-36-20-26(2)22-38(40-36)42-29(5)9-10-30(42)6/h7-12,15-16,19-24H,13-14,17-18H2,1-6H3
InChIKeyUBMVIVCTKIIIJE-UHFFFAOYSA-N
MW552.77 g/mol
LogP8.63
Rot. Bonds8

About 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine

2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine (PubChem CID 59440800) has the molecular formula C38H40N4 and a molecular weight of 552.77 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine
PubChem CID59440800
Molecular FormulaC38H40N4
Molecular Weight552.77 g/mol
Exact Mass552.33
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine
SMILESCc1cc(CCc2ccc3ccc(CCc4cc(C)cc(-n5c(C)ccc5C)n4)cc3c2)nc(-n2c(C)ccc2C)c1
InChIInChI=1S/C38H40N4/c1-25-19-35(39-37(21-25)41-27(3)7-8-28(41)4)17-13-31-11-15-33-16-12-32(24-34(33)23-31)14-18-36-20-26(2)22-38(40-36)42-29(5)9-10-30(42)6/h7-12,15-16,19-24H,13-14,17-18H2,1-6H3
InChIKeyUBMVIVCTKIIIJE-UHFFFAOYSA-N
XLogP8.63
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine (CID 59440800) is 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine is Cc1cc(CCc2ccc3ccc(CCc4cc(C)cc(-n5c(C)ccc5C)n4)cc3c2)nc(-n2c(C)ccc2C)c1.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine?
The InChIKey is UBMVIVCTKIIIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4/c1-25-19-35(39-37(21-25)41-27(3)7-8-28(41)4)17-13-31-11-15-33-16-12-32(24-34(33)23-31)14-18-36-20-26(2)22-38(40-36)42-29(5)9-10-30(42)6/h7-12,15-16,19-24H,13-14,17-18H2,1-6H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine?
2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine has a molecular weight of 552.77 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-6-[2-[7-[2-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]ethyl]naphthalen-2-yl]ethyl]-4-methylpyridine is sourced from PubChem (CID 59440800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).